5-(4-bromophenyl)-1,2-oxazol-3-amine

• ChemBase ID: 140345
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: c1cc(ccc1c1cc(no1)N)Br
• Canonical SMILES: Brc1ccc(cc1)c1onc(c1)N
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-6(2-4-7)8-5-9(11)12-13-8/h1-5H,(H2,11,12)
• InChIKey: YINDFUSXBDZGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-(4-bromophenyl)-1,2-oxazol-3-amine
• Synonyms: 5-(4-Bromophenyl)isoxazol-3-amine; 3-Amino-5-(4-bromophenyl)isoxazole; 5-(4-溴苯基)异噁唑-3-胺; 3-氨基-5-(4-溴苯基)异噁唑

Database IDs

• CAS Number: 6525-98-0
• MDL Number: MFCD08447047
• PubChem SID: 162234589; 24884845
• PubChem CID: 16218187

CALCULATED PROPERTIES

• Acid pKa: 17.478924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4391425
• LogD (pH = 7.4): 2.4392998
• Log P: 2.439302
• Molar Refractivity: 55.1504 cm^3
• Polarizability: 21.150879 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C9H7BrN2O

DETAILS

Sigma Aldrich - 676276

Packaging
5 g in glass bottle